Journal
COMPUTER PHYSICS COMMUNICATIONS
Volume 149, Issue 2, Pages 71-96Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/S0010-4655(02)00598-2
Keywords
coupled-cluster theory; renormalized coupled-cluster methods; noniterative coupled-cluster approaches; method of moments of coupled-cluster equations; electronic structure programs
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The recently proposed renormalized (R) and completely renormalized (CR) coupled-cluster (CC) methods of the CCSD[T] and CCSD(T) types have been implemented using recursively generated intermediates and fast matrix multiplication routines. The details of this implementation, including the complete set of equations that have been used in writing efficient computer codes, memory requirements, and typical CPU timings, are discussed. The R-CCSD[T], R-CCSD(T), CR-CCSD[T], and CR-CCSD(T) computer codes and similar codes for the standard CC methods, including the LCCD, CCD, CCSD, CCSD[T], and CCSD(T) approaches, have been incorporated into the GAMESS package. Information about the main features of this new set of CC programs is provided. (C) 2002 Elsevier Science B.V. All rights reserved.
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